REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1opg_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGGG LVNPGRSLKL ScAASGFTFS SYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGGGTYIHY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYYcTRHP DATA SEQUENCE FYRYDGGNYY AMDHWGQGTS VTVSAAKTTP PSVYPLAPGS AAQTNSMVTL DATA SEQUENCE GcLVKGYFPE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR DATA SEQUENCE PSETVTcNVA HPASSTKVDK KIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.041 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 V N 0.696 120.588 119.914 -0.037 0.000 4.139 2 V HA -0.232 3.888 4.120 0.000 0.000 0.423 2 V C -1.194 174.835 176.094 -0.109 0.000 0.673 2 V CA 0.771 62.966 62.300 -0.176 0.000 1.778 2 V CB -1.412 29.976 31.823 -0.726 0.000 2.178 2 V HN 0.591 nan 8.190 nan 0.000 0.486 3 Q N 4.321 124.131 119.800 0.017 0.000 2.321 3 Q HA 0.831 5.171 4.340 0.000 0.000 0.270 3 Q C -0.650 175.385 176.000 0.058 0.000 1.032 3 Q CA -0.471 55.354 55.803 0.037 0.000 0.784 3 Q CB 2.787 31.540 28.738 0.025 0.000 1.264 3 Q HN 0.684 nan 8.270 nan 0.000 0.448 4 L N 2.514 123.772 121.223 0.059 0.000 2.325 4 L HA 0.724 5.064 4.340 0.000 0.000 0.281 4 L C -0.946 175.943 176.870 0.032 0.000 1.004 4 L CA -1.107 53.757 54.840 0.040 0.000 0.823 4 L CB 1.523 43.602 42.059 0.034 0.000 1.236 4 L HN 0.354 nan 8.230 nan 0.000 0.415 5 V N 2.989 122.907 119.914 0.006 0.000 2.447 5 V HA 0.288 4.408 4.120 0.000 0.000 0.292 5 V C -0.389 175.729 176.094 0.039 0.000 1.021 5 V CA -0.745 61.574 62.300 0.031 0.000 0.850 5 V CB 1.810 33.645 31.823 0.020 0.000 1.005 5 V HN 0.711 nan 8.190 nan 0.000 0.426 6 Q N 2.657 122.509 119.800 0.086 0.000 2.299 6 Q HA 0.718 5.058 4.340 0.000 0.000 0.246 6 Q C 0.127 176.192 176.000 0.108 0.000 0.935 6 Q CA -0.108 55.785 55.803 0.149 0.000 0.887 6 Q CB 1.530 30.417 28.738 0.249 0.000 1.223 6 Q HN 0.937 nan 8.270 nan 0.000 0.439 7 S N -0.741 115.025 115.700 0.110 0.000 2.618 7 S HA 0.835 5.305 4.470 0.000 0.000 0.277 7 S C 0.387 175.015 174.600 0.046 0.000 1.138 7 S CA -0.419 57.817 58.200 0.061 0.000 0.844 7 S CB 1.735 64.962 63.200 0.045 0.000 1.127 7 S HN 1.115 nan 8.310 nan 0.000 0.474 8 G N -0.345 108.459 108.800 0.006 0.000 2.195 8 G HA2 0.018 3.978 3.960 0.000 0.000 0.224 8 G HA3 0.018 3.978 3.960 0.000 0.000 0.224 8 G C 0.523 175.380 174.900 -0.071 0.000 0.990 8 G CA -0.126 44.955 45.100 -0.030 0.000 0.639 8 G HN 1.494 nan 8.290 nan 0.000 0.514 9 G N 0.050 108.815 108.800 -0.059 0.000 2.442 9 G HA2 0.710 4.670 3.960 0.000 0.000 0.249 9 G HA3 0.710 4.670 3.960 0.000 0.000 0.249 9 G C 0.525 175.390 174.900 -0.059 0.000 1.263 9 G CA 0.813 45.868 45.100 -0.074 0.000 0.846 9 G HN 1.535 nan 8.290 nan 0.000 0.555 10 G N -0.034 108.731 108.800 -0.058 0.000 2.428 10 G HA2 0.494 4.454 3.960 0.000 0.000 0.305 10 G HA3 0.494 4.454 3.960 0.000 0.000 0.305 10 G C -1.680 173.210 174.900 -0.017 0.000 1.260 10 G CA -0.743 44.333 45.100 -0.041 0.000 0.853 10 G HN 1.061 nan 8.290 nan 0.000 0.480 11 L N 0.693 121.917 121.223 0.002 0.000 2.276 11 L HA 0.815 5.155 4.340 0.000 0.000 0.286 11 L C -0.552 176.345 176.870 0.045 0.000 1.061 11 L CA -0.573 54.299 54.840 0.053 0.000 0.807 11 L CB 1.323 43.436 42.059 0.090 0.000 1.177 11 L HN 0.397 nan 8.230 nan 0.000 0.429 12 V N 5.318 125.263 119.914 0.053 0.000 2.841 12 V HA 0.454 4.574 4.120 0.000 0.000 0.310 12 V C -0.065 176.062 176.094 0.056 0.000 1.090 12 V CA -0.945 61.375 62.300 0.034 0.000 0.930 12 V CB 2.105 33.928 31.823 0.001 0.000 1.014 12 V HN 0.827 nan 8.190 nan 0.000 0.425 13 N N 2.835 121.559 118.700 0.040 0.000 2.483 13 N HA 0.389 5.129 4.740 0.000 0.000 0.269 13 N C -2.614 172.916 175.510 0.033 0.000 1.209 13 N CA -1.287 51.785 53.050 0.038 0.000 0.969 13 N CB 1.749 40.249 38.487 0.023 0.000 1.173 13 N HN 0.370 nan 8.380 nan 0.000 0.475 14 P HA 0.104 nan 4.420 nan 0.000 0.271 14 P C 0.535 177.847 177.300 0.020 0.000 1.220 14 P CA 0.365 63.483 63.100 0.030 0.000 0.768 14 P CB 0.525 32.243 31.700 0.029 0.000 0.848 15 G N 1.778 110.592 108.800 0.022 0.000 2.241 15 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 15 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 15 G C 0.672 175.578 174.900 0.010 0.000 0.998 15 G CA 0.152 45.261 45.100 0.014 0.000 0.621 15 G HN 0.673 nan 8.290 nan 0.000 0.519 16 R N 1.020 121.526 120.500 0.010 0.000 2.811 16 R HA 0.645 4.985 4.340 0.000 0.000 0.237 16 R C 0.746 177.040 176.300 -0.009 0.000 1.231 16 R CA 0.629 56.728 56.100 -0.002 0.000 1.070 16 R CB 0.255 30.555 30.300 -0.001 0.000 1.126 16 R HN 0.615 nan 8.270 nan 0.000 0.540 17 S N -0.322 115.360 115.700 -0.029 0.000 2.569 17 S HA 0.581 5.051 4.470 0.000 0.000 0.280 17 S C -1.131 173.416 174.600 -0.089 0.000 1.111 17 S CA -1.000 57.166 58.200 -0.057 0.000 0.887 17 S CB 1.599 64.766 63.200 -0.055 0.000 1.095 17 S HN 0.368 nan 8.310 nan 0.000 0.476 18 L N 1.182 122.317 121.223 -0.147 0.000 2.422 18 L HA 0.617 4.957 4.340 0.000 0.000 0.264 18 L C -1.191 175.538 176.870 -0.234 0.000 0.984 18 L CA -0.612 54.118 54.840 -0.182 0.000 0.819 18 L CB 2.297 44.222 42.059 -0.224 0.000 1.330 18 L HN 0.730 nan 8.230 nan 0.000 0.410 19 K N 4.901 125.185 120.400 -0.192 0.000 2.367 19 K HA 0.507 4.827 4.320 0.000 0.000 0.263 19 K C -1.143 175.369 176.600 -0.148 0.000 1.000 19 K CA -0.487 55.693 56.287 -0.180 0.000 0.891 19 K CB 1.006 33.428 32.500 -0.129 0.000 1.117 19 K HN 0.548 nan 8.250 nan 0.000 0.443 20 L N 1.986 123.088 121.223 -0.202 0.000 2.360 20 L HA 0.437 4.777 4.340 0.000 0.000 0.271 20 L C 0.232 177.210 176.870 0.180 0.000 1.057 20 L CA -0.633 54.133 54.840 -0.124 0.000 0.803 20 L CB 1.702 43.469 42.059 -0.486 0.000 1.207 20 L HN 0.532 nan 8.230 nan 0.000 0.445 21 S N 0.248 116.122 115.700 0.290 0.000 2.568 21 S HA 0.568 5.038 4.470 0.000 0.000 0.293 21 S C -1.163 173.593 174.600 0.260 0.000 1.089 21 S CA -0.669 57.711 58.200 0.299 0.000 0.945 21 S CB 2.187 65.506 63.200 0.199 0.000 1.077 21 S HN 0.722 nan 8.310 nan 0.000 0.485 22 c N 2.234 120.878 118.600 0.073 0.000 2.505 22 c HA 0.802 5.372 4.570 0.000 0.000 0.342 22 c C -0.214 173.785 174.090 -0.153 0.000 1.121 22 c CA -0.359 55.943 56.329 -0.043 0.000 1.306 22 c CB -0.651 41.727 42.510 -0.220 0.000 1.897 22 c HN 1.041 nan 8.230 nan 0.000 0.446 23 A N 4.677 127.422 122.820 -0.125 0.000 2.289 23 A HA 0.813 5.133 4.320 0.000 0.000 0.298 23 A C 0.326 177.777 177.584 -0.221 0.000 1.208 23 A CA 0.238 52.151 52.037 -0.206 0.000 0.845 23 A CB 0.647 19.566 19.000 -0.134 0.000 1.125 23 A HN 1.900 nan 8.150 nan 0.000 0.517 24 A N 1.930 124.511 122.820 -0.399 0.000 2.295 24 A HA 0.852 5.172 4.320 0.000 0.000 0.318 24 A C 0.247 177.652 177.584 -0.300 0.000 1.134 24 A CA 0.026 51.885 52.037 -0.296 0.000 0.827 24 A CB 1.002 19.744 19.000 -0.431 0.000 1.136 24 A HN 1.838 nan 8.150 nan 0.000 0.493 25 S N -0.691 114.942 115.700 -0.112 0.000 2.565 25 S HA 0.576 5.046 4.470 0.000 0.000 0.269 25 S C 0.287 174.920 174.600 0.055 0.000 1.153 25 S CA 0.692 58.832 58.200 -0.100 0.000 0.835 25 S CB 0.946 64.106 63.200 -0.068 0.000 1.122 25 S HN 2.706 nan 8.310 nan 0.000 0.462 26 G N 1.203 110.029 108.800 0.042 0.000 2.176 26 G HA2 -0.114 3.846 3.960 0.000 0.000 0.253 26 G HA3 -0.114 3.846 3.960 0.000 0.000 0.253 26 G C -0.165 174.880 174.900 0.241 0.000 0.979 26 G CA 0.827 45.993 45.100 0.111 0.000 0.641 26 G HN 1.870 nan 8.290 nan 0.000 0.530 27 F N -2.014 117.903 119.950 -0.056 0.000 2.741 27 F HA 0.732 5.259 4.527 0.000 0.000 0.313 27 F C -0.329 175.527 175.800 0.093 0.000 1.153 27 F CA -1.276 56.717 58.000 -0.011 0.000 0.931 27 F CB 0.447 39.361 39.000 -0.144 0.000 1.335 27 F HN 0.063 nan 8.300 nan 0.000 0.460 28 T N 2.738 117.428 114.554 0.227 0.000 2.782 28 T HA 0.164 4.514 4.350 0.000 0.000 0.298 28 T C 0.525 175.403 174.700 0.297 0.000 0.944 28 T CA -0.071 62.143 62.100 0.189 0.000 1.001 28 T CB -0.049 68.958 68.868 0.231 0.000 0.932 28 T HN 0.586 nan 8.240 nan 0.000 0.524 29 F N 3.523 123.354 119.950 -0.199 0.000 2.171 29 F HA -0.138 4.389 4.527 0.000 0.000 0.300 29 F C 2.446 178.333 175.800 0.145 0.000 1.090 29 F CA 1.670 59.572 58.000 -0.163 0.000 1.293 29 F CB -0.304 38.475 39.000 -0.369 0.000 1.013 29 F HN 0.572 nan 8.300 nan 0.000 0.486 30 S N -1.816 113.926 115.700 0.071 0.000 2.547 30 S HA -0.073 4.397 4.470 0.000 0.000 0.235 30 S C 1.723 176.339 174.600 0.026 0.000 0.980 30 S CA 0.995 59.190 58.200 -0.009 0.000 0.941 30 S CB -0.578 62.648 63.200 0.043 0.000 0.763 30 S HN 0.270 nan 8.310 nan 0.000 0.532 31 S N 0.072 115.804 115.700 0.053 0.000 2.556 31 S HA 0.346 4.816 4.470 0.000 0.000 0.216 31 S C -0.676 173.724 174.600 -0.334 0.000 0.970 31 S CA -0.349 57.750 58.200 -0.169 0.000 0.912 31 S CB -0.067 62.956 63.200 -0.295 0.000 0.790 31 S HN 0.628 nan 8.310 nan 0.000 0.504 32 Y N 0.667 121.078 120.300 0.185 0.000 2.462 32 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 32 Y C 0.670 176.578 175.900 0.013 0.000 0.976 32 Y CA -1.360 56.849 58.100 0.181 0.000 1.044 32 Y CB 0.910 39.495 38.460 0.208 0.000 1.230 32 Y HN 0.023 nan 8.280 nan 0.000 0.455 33 G N 3.324 112.199 108.800 0.124 0.000 2.448 33 G HA2 0.621 4.581 3.960 0.000 0.000 0.285 33 G HA3 0.621 4.581 3.960 0.000 0.000 0.285 33 G C -0.650 174.264 174.900 0.024 0.000 1.176 33 G CA -0.713 44.330 45.100 -0.095 0.000 0.852 33 G HN 0.413 nan 8.290 nan 0.000 0.530 34 M N 0.105 119.683 119.600 -0.036 0.000 2.658 34 M HA 0.639 5.119 4.480 0.000 0.000 0.295 34 M C -0.630 175.620 176.300 -0.084 0.000 1.248 34 M CA -0.860 54.344 55.300 -0.160 0.000 0.843 34 M CB 1.588 34.083 32.600 -0.175 0.000 1.749 34 M HN 0.421 nan 8.290 nan 0.000 0.464 35 S N -0.626 114.936 115.700 -0.230 0.000 2.618 35 S HA 0.722 5.192 4.470 0.000 0.000 0.277 35 S C -2.153 172.342 174.600 -0.175 0.000 1.138 35 S CA -0.665 57.532 58.200 -0.005 0.000 0.844 35 S CB 1.831 65.168 63.200 0.229 0.000 1.127 35 S HN 0.648 nan 8.310 nan 0.000 0.474 36 W N 1.206 122.527 121.300 0.037 0.000 2.573 36 W HA 0.708 5.368 4.660 0.000 0.000 0.326 36 W C -0.993 175.562 176.519 0.059 0.000 1.049 36 W CA -0.429 56.949 57.345 0.055 0.000 1.220 36 W CB 1.452 30.965 29.460 0.089 0.000 1.373 36 W HN 0.316 nan 8.180 nan 0.000 0.507 37 V N 4.298 124.443 119.914 0.384 0.000 2.638 37 V HA 0.533 4.653 4.120 0.000 0.000 0.306 37 V C -0.332 175.961 176.094 0.331 0.000 1.052 37 V CA -1.357 61.137 62.300 0.323 0.000 0.885 37 V CB 1.798 33.794 31.823 0.287 0.000 0.999 37 V HN 0.556 nan 8.190 nan 0.000 0.424 38 R N 3.117 123.698 120.500 0.135 0.000 2.514 38 R HA 0.757 5.097 4.340 0.000 0.000 0.301 38 R C -0.748 175.584 176.300 0.053 0.000 0.962 38 R CA -0.797 55.222 56.100 -0.135 0.000 0.882 38 R CB 2.039 31.964 30.300 -0.625 0.000 1.143 38 R HN 0.655 nan 8.270 nan 0.000 0.452 39 Q N 2.102 121.952 119.800 0.082 0.000 2.278 39 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 39 Q C -0.734 175.293 176.000 0.046 0.000 0.928 39 Q CA -0.457 55.434 55.803 0.148 0.000 0.932 39 Q CB 1.657 30.562 28.738 0.278 0.000 1.221 39 Q HN 0.791 nan 8.270 nan 0.000 0.434 40 T N 1.333 115.917 114.554 0.050 0.000 2.918 40 T HA 0.377 4.727 4.350 0.000 0.000 0.283 40 T C -1.894 172.836 174.700 0.050 0.000 1.001 40 T CA -1.882 60.241 62.100 0.037 0.000 1.041 40 T CB 1.015 69.907 68.868 0.039 0.000 1.028 40 T HN 0.455 nan 8.240 nan 0.000 0.511 41 P HA -0.180 nan 4.420 nan 0.000 0.218 41 P C 1.096 178.430 177.300 0.057 0.000 1.150 41 P CA 1.142 64.279 63.100 0.061 0.000 0.841 41 P CB -0.006 31.738 31.700 0.073 0.000 0.784 42 E N -1.132 119.100 120.200 0.052 0.000 2.359 42 E HA 0.025 4.375 4.350 0.000 0.000 0.187 42 E C 0.209 176.835 176.600 0.044 0.000 1.081 42 E CA -0.154 56.274 56.400 0.047 0.000 0.929 42 E CB -0.365 29.361 29.700 0.043 0.000 1.086 42 E HN -0.011 nan 8.360 nan 0.000 0.462 43 K N 0.283 120.712 120.400 0.048 0.000 3.130 43 K HA -0.202 4.118 4.320 0.000 0.000 0.282 43 K C -0.304 176.326 176.600 0.050 0.000 1.145 43 K CA 0.623 56.939 56.287 0.049 0.000 0.831 43 K CB -2.154 30.368 32.500 0.037 0.000 1.226 43 K HN 0.313 nan 8.250 nan 0.000 0.478 44 R N -0.128 120.406 120.500 0.056 0.000 2.539 44 R HA 0.450 4.790 4.340 0.000 0.000 0.275 44 R C 0.275 176.629 176.300 0.090 0.000 1.077 44 R CA -0.347 55.791 56.100 0.064 0.000 1.097 44 R CB 0.600 30.938 30.300 0.064 0.000 1.018 44 R HN 0.079 nan 8.270 nan 0.000 0.483 45 L N 2.260 123.547 121.223 0.106 0.000 2.305 45 L HA 0.380 4.720 4.340 0.000 0.000 0.284 45 L C -0.319 176.655 176.870 0.174 0.000 1.013 45 L CA -0.334 54.602 54.840 0.160 0.000 0.819 45 L CB 1.564 43.722 42.059 0.165 0.000 1.227 45 L HN 0.670 nan 8.230 nan 0.000 0.417 46 E N 3.905 124.219 120.200 0.189 0.000 2.246 46 E HA 0.131 4.481 4.350 0.000 0.000 0.266 46 E C -1.546 175.207 176.600 0.256 0.000 0.880 46 E CA -0.796 55.727 56.400 0.205 0.000 0.762 46 E CB 1.638 31.422 29.700 0.139 0.000 1.180 46 E HN 0.511 nan 8.360 nan 0.000 0.416 47 W N 5.979 127.360 121.300 0.135 0.000 2.253 47 W HA 0.230 4.890 4.660 -0.000 0.000 0.322 47 W C 0.082 176.707 176.519 0.177 0.000 1.342 47 W CA 0.024 57.456 57.345 0.146 0.000 1.218 47 W CB 1.018 30.544 29.460 0.110 0.000 1.205 47 W HN 0.393 nan 8.180 nan 0.000 0.551 48 V N 2.888 122.413 119.914 -0.648 0.000 3.548 48 V HA 0.671 4.791 4.120 0.000 0.000 0.279 48 V C 0.416 176.103 176.094 -0.679 0.000 1.446 48 V CA 0.161 62.146 62.300 -0.525 0.000 1.023 48 V CB -0.924 30.946 31.823 0.078 0.000 0.820 48 V HN 1.008 nan 8.190 nan 0.000 0.438 49 A N -0.113 122.138 122.820 -0.948 0.000 2.580 49 A HA 0.865 5.185 4.320 0.000 0.000 0.301 49 A C -0.867 176.738 177.584 0.036 0.000 1.054 49 A CA 0.164 51.931 52.037 -0.450 0.000 0.751 49 A CB 0.604 19.569 19.000 -0.059 0.000 1.275 49 A HN 1.507 nan 8.150 nan 0.000 0.403 50 A N 1.379 124.328 122.820 0.214 0.000 2.374 50 A HA 0.951 5.271 4.320 0.000 0.000 0.317 50 A C -0.762 176.850 177.584 0.046 0.000 1.094 50 A CA -0.541 51.680 52.037 0.306 0.000 0.765 50 A CB 1.160 20.421 19.000 0.435 0.000 1.268 50 A HN 1.690 nan 8.150 nan 0.000 0.438 51 I N 0.968 121.548 120.570 0.015 0.000 2.710 51 I HA 0.249 4.419 4.170 0.000 0.000 0.290 51 I C -0.199 175.843 176.117 -0.125 0.000 1.318 51 I CA -0.167 61.105 61.300 -0.047 0.000 1.045 51 I CB 2.285 40.291 38.000 0.009 0.000 1.307 51 I HN 0.705 nan 8.210 nan 0.000 0.424 52 S N 3.867 119.462 115.700 -0.175 0.000 2.600 52 S HA 0.162 4.632 4.470 0.000 0.000 0.265 52 S C 1.288 175.782 174.600 -0.177 0.000 1.325 52 S CA 0.120 58.124 58.200 -0.328 0.000 1.002 52 S CB 1.384 64.412 63.200 -0.287 0.000 0.921 52 S HN 0.884 nan 8.310 nan 0.000 0.554 53 G N 0.848 109.585 108.800 -0.105 0.000 2.469 53 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 53 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 53 G C 1.088 176.053 174.900 0.108 0.000 1.136 53 G CA 0.805 46.014 45.100 0.182 0.000 0.759 53 G HN 0.800 nan 8.290 nan 0.000 0.562 54 G N -1.438 107.454 108.800 0.154 0.000 3.020 54 G HA2 0.454 4.414 3.960 0.000 0.000 0.217 54 G HA3 0.454 4.414 3.960 0.000 0.000 0.217 54 G C 0.948 175.888 174.900 0.068 0.000 1.144 54 G CA 0.886 46.048 45.100 0.102 0.000 0.760 54 G HN 1.246 nan 8.290 nan 0.000 0.548 55 G N -0.166 108.660 108.800 0.044 0.000 1.929 55 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 55 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 55 G C 0.621 175.552 174.900 0.052 0.000 2.200 55 G CA 0.462 45.593 45.100 0.051 0.000 1.552 55 G HN 1.023 nan 8.290 nan 0.000 0.498 56 T N -0.454 114.145 114.554 0.075 0.000 2.923 56 T HA 0.230 4.580 4.350 0.000 0.000 0.320 56 T C 0.259 175.045 174.700 0.144 0.000 1.074 56 T CA 2.005 64.166 62.100 0.101 0.000 1.131 56 T CB -0.118 68.814 68.868 0.106 0.000 1.058 56 T HN 1.912 nan 8.240 nan 0.000 0.535 57 Y N 2.008 122.259 120.300 -0.082 0.000 3.118 57 Y HA -0.120 4.430 4.550 0.000 0.000 0.165 57 Y C 0.155 175.870 175.900 -0.309 0.000 1.991 57 Y CA 0.232 58.211 58.100 -0.201 0.000 1.225 57 Y CB -1.722 36.649 38.460 -0.148 0.000 1.617 57 Y HN 0.833 nan 8.280 nan 0.000 0.401 58 I N 0.861 121.292 120.570 -0.232 0.000 2.428 58 I HA 0.554 4.724 4.170 0.000 0.000 0.289 58 I C -0.107 175.750 176.117 -0.434 0.000 1.019 58 I CA -0.328 60.819 61.300 -0.255 0.000 1.351 58 I CB 1.064 39.025 38.000 -0.066 0.000 1.412 58 I HN 0.272 nan 8.210 nan 0.000 0.513 59 H N 5.355 124.241 119.070 -0.307 0.000 2.538 59 H HA 0.532 5.088 4.556 0.000 0.000 0.353 59 H C -1.471 173.673 175.328 -0.307 0.000 1.109 59 H CA -0.349 55.627 56.048 -0.119 0.000 1.192 59 H CB 1.795 31.616 29.762 0.097 0.000 1.555 59 H HN 0.628 nan 8.280 nan 0.000 0.518 60 Y N 1.538 122.031 120.300 0.322 0.000 2.576 60 Y HA 0.327 4.877 4.550 0.000 0.000 0.346 60 Y C -2.115 173.857 175.900 0.120 0.000 1.018 60 Y CA -2.060 56.059 58.100 0.031 0.000 1.050 60 Y CB 1.951 40.405 38.460 -0.010 0.000 1.280 60 Y HN 0.453 nan 8.280 nan 0.000 0.474 61 P HA 0.139 nan 4.420 nan 0.000 0.281 61 P C -0.275 177.095 177.300 0.117 0.000 1.264 61 P CA -0.244 62.986 63.100 0.216 0.000 0.824 61 P CB 1.449 33.248 31.700 0.164 0.000 1.092 62 D N 0.123 120.578 120.400 0.092 0.000 2.221 62 D HA -0.138 4.502 4.640 0.000 0.000 0.204 62 D C 1.847 178.130 176.300 -0.028 0.000 0.982 62 D CA 1.719 55.740 54.000 0.035 0.000 0.857 62 D CB -0.245 40.575 40.800 0.033 0.000 0.934 62 D HN 0.469 nan 8.370 nan 0.000 0.475 63 S N -0.211 115.463 115.700 -0.042 0.000 2.383 63 S HA -0.083 4.387 4.470 0.000 0.000 0.227 63 S C 2.059 176.526 174.600 -0.221 0.000 1.026 63 S CA 0.632 58.773 58.200 -0.098 0.000 0.981 63 S CB -0.217 62.942 63.200 -0.068 0.000 0.818 63 S HN 0.095 nan 8.310 nan 0.000 0.472 64 V N 1.216 120.971 119.914 -0.266 0.000 3.125 64 V HA 0.217 4.337 4.120 0.000 0.000 0.249 64 V C 0.579 176.426 176.094 -0.412 0.000 1.113 64 V CA 0.222 62.223 62.300 -0.498 0.000 1.106 64 V CB -0.372 31.220 31.823 -0.384 0.000 0.768 64 V HN 0.381 nan 8.190 nan 0.000 0.468 65 K N 0.855 121.095 120.400 -0.266 0.000 2.466 65 K HA 0.270 4.590 4.320 0.000 0.000 0.278 65 K C 1.167 177.601 176.600 -0.277 0.000 1.048 65 K CA 0.986 57.089 56.287 -0.307 0.000 1.088 65 K CB 0.011 32.425 32.500 -0.143 0.000 0.884 65 K HN 0.438 nan 8.250 nan 0.000 0.478 66 G N 2.950 111.556 108.800 -0.323 0.000 2.232 66 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 66 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 66 G C 0.815 175.607 174.900 -0.180 0.000 0.996 66 G CA 0.088 45.061 45.100 -0.212 0.000 0.626 66 G HN 0.640 nan 8.290 nan 0.000 0.509 67 R N -1.193 119.173 120.500 -0.222 0.000 2.383 67 R HA 0.386 4.726 4.340 0.000 0.000 0.205 67 R C 0.147 176.539 176.300 0.153 0.000 0.875 67 R CA 0.188 56.234 56.100 -0.090 0.000 1.039 67 R CB 0.471 30.663 30.300 -0.181 0.000 1.267 67 R HN 0.263 nan 8.270 nan 0.000 0.635 68 F N 1.550 121.401 119.950 -0.165 0.000 2.470 68 F HA 0.461 4.988 4.527 0.000 0.000 0.329 68 F C 0.245 175.983 175.800 -0.105 0.000 1.072 68 F CA -1.370 56.558 58.000 -0.121 0.000 0.989 68 F CB 1.707 40.663 39.000 -0.073 0.000 1.193 68 F HN -0.277 nan 8.300 nan 0.000 0.481 69 T N 3.134 117.792 114.554 0.174 0.000 2.949 69 T HA 0.436 4.786 4.350 0.000 0.000 0.300 69 T C -0.558 174.277 174.700 0.226 0.000 0.988 69 T CA -0.347 61.872 62.100 0.198 0.000 0.993 69 T CB 1.546 70.474 68.868 0.100 0.000 0.984 69 T HN 0.546 nan 8.240 nan 0.000 0.442 70 I N 3.467 124.241 120.570 0.340 0.000 2.325 70 I HA 0.487 4.657 4.170 0.000 0.000 0.291 70 I C -0.303 175.974 176.117 0.268 0.000 1.019 70 I CA 0.191 61.676 61.300 0.307 0.000 1.302 70 I CB 0.328 38.498 38.000 0.282 0.000 1.401 70 I HN 0.631 nan 8.210 nan 0.000 0.485 71 S N 7.436 123.320 115.700 0.308 0.000 2.634 71 S HA 0.766 5.236 4.470 0.000 0.000 0.296 71 S C -0.827 173.990 174.600 0.361 0.000 1.104 71 S CA -0.988 57.400 58.200 0.313 0.000 0.920 71 S CB 2.028 65.421 63.200 0.321 0.000 1.111 71 S HN 0.776 nan 8.310 nan 0.000 0.493 72 R N 0.090 120.775 120.500 0.309 0.000 2.764 72 R HA 0.632 4.972 4.340 0.000 0.000 0.270 72 R C -2.314 174.157 176.300 0.285 0.000 1.014 72 R CA -0.758 55.492 56.100 0.250 0.000 0.904 72 R CB 1.463 31.855 30.300 0.152 0.000 1.236 72 R HN 0.575 nan 8.270 nan 0.000 0.466 73 D N 0.970 121.538 120.400 0.281 0.000 2.405 73 D HA 0.202 4.842 4.640 0.000 0.000 0.264 73 D C -0.546 175.921 176.300 0.277 0.000 1.240 73 D CA -0.365 53.783 54.000 0.248 0.000 0.893 73 D CB 0.597 41.542 40.800 0.242 0.000 1.198 73 D HN 0.727 nan 8.370 nan 0.000 0.514 74 N N 0.752 119.628 118.700 0.292 0.000 2.513 74 N HA -0.146 4.594 4.740 0.000 0.000 0.187 74 N C 1.606 177.248 175.510 0.219 0.000 1.056 74 N CA 0.894 54.148 53.050 0.341 0.000 0.907 74 N CB 0.456 39.038 38.487 0.159 0.000 0.954 74 N HN 0.353 nan 8.380 nan 0.000 0.445 75 A N 1.400 124.299 122.820 0.132 0.000 1.861 75 A HA 0.006 4.326 4.320 0.000 0.000 0.212 75 A C 1.815 179.406 177.584 0.012 0.000 1.199 75 A CA 0.891 52.968 52.037 0.066 0.000 0.613 75 A CB 0.076 19.115 19.000 0.065 0.000 0.846 75 A HN 0.098 nan 8.150 nan 0.000 0.446 76 K N -0.151 120.250 120.400 0.001 0.000 2.404 76 K HA 0.117 4.437 4.320 0.000 0.000 0.194 76 K C -0.564 175.917 176.600 -0.198 0.000 1.023 76 K CA 0.202 56.454 56.287 -0.058 0.000 1.094 76 K CB -0.179 32.317 32.500 -0.008 0.000 0.841 76 K HN 0.591 nan 8.250 nan 0.000 0.523 77 N N 2.424 120.960 118.700 -0.274 0.000 2.705 77 N HA -0.166 4.574 4.740 0.000 0.000 0.255 77 N C -1.275 173.573 175.510 -1.102 0.000 1.008 77 N CA 0.042 52.573 53.050 -0.866 0.000 0.742 77 N CB -0.640 37.408 38.487 -0.731 0.000 0.906 77 N HN 0.266 nan 8.380 nan 0.000 0.541 78 N N 0.795 119.083 118.700 -0.687 0.000 2.296 78 N HA 0.427 5.167 4.740 0.000 0.000 0.294 78 N C -0.993 174.288 175.510 -0.382 0.000 1.033 78 N CA -0.523 52.194 53.050 -0.556 0.000 0.839 78 N CB 2.121 40.254 38.487 -0.592 0.000 1.395 78 N HN 0.123 nan 8.380 nan 0.000 0.479 79 L N 2.741 123.802 121.223 -0.271 0.000 2.322 79 L HA 0.574 4.914 4.340 0.000 0.000 0.279 79 L C -1.429 175.396 176.870 -0.076 0.000 1.036 79 L CA -0.265 54.540 54.840 -0.058 0.000 0.807 79 L CB 0.560 42.639 42.059 0.033 0.000 1.226 79 L HN 0.403 nan 8.230 nan 0.000 0.433 80 Y N 4.343 124.887 120.300 0.407 0.000 2.570 80 Y HA 0.741 5.291 4.550 0.000 0.000 0.345 80 Y C -0.976 175.171 175.900 0.412 0.000 1.014 80 Y CA -1.032 57.299 58.100 0.385 0.000 1.063 80 Y CB 1.810 40.375 38.460 0.176 0.000 1.272 80 Y HN 0.475 nan 8.280 nan 0.000 0.477 81 L N 2.118 123.440 121.223 0.165 0.000 2.482 81 L HA 0.470 4.810 4.340 0.000 0.000 0.269 81 L C -1.251 175.411 176.870 -0.347 0.000 0.967 81 L CA -0.494 54.121 54.840 -0.375 0.000 0.851 81 L CB 1.981 43.232 42.059 -1.346 0.000 1.242 81 L HN 0.738 nan 8.230 nan 0.000 0.404 82 Q N 5.305 124.973 119.800 -0.221 0.000 2.372 82 Q HA 0.674 5.014 4.340 0.000 0.000 0.259 82 Q C -1.185 174.663 176.000 -0.253 0.000 0.993 82 Q CA -0.428 55.255 55.803 -0.200 0.000 0.854 82 Q CB 1.170 29.850 28.738 -0.096 0.000 1.231 82 Q HN 0.645 nan 8.270 nan 0.000 0.462 83 M N 1.198 120.576 119.600 -0.370 0.000 2.336 83 M HA 0.713 5.193 4.480 0.000 0.000 0.342 83 M C -0.806 175.456 176.300 -0.063 0.000 1.128 83 M CA -0.664 54.417 55.300 -0.366 0.000 1.016 83 M CB 1.845 33.907 32.600 -0.897 0.000 1.665 83 M HN 0.422 nan 8.290 nan 0.000 0.445 84 S N 0.310 116.098 115.700 0.146 0.000 2.651 84 S HA 0.504 4.974 4.470 0.000 0.000 0.279 84 S C 0.001 174.660 174.600 0.098 0.000 1.148 84 S CA -0.559 57.685 58.200 0.072 0.000 0.837 84 S CB 1.887 65.103 63.200 0.026 0.000 1.138 84 S HN 0.889 nan 8.310 nan 0.000 0.478 85 S N 0.344 116.069 115.700 0.042 0.000 3.581 85 S HA -0.147 4.323 4.470 0.000 0.000 0.354 85 S C 0.039 174.671 174.600 0.054 0.000 1.059 85 S CA 0.142 58.358 58.200 0.027 0.000 1.060 85 S CB -1.506 61.692 63.200 -0.003 0.000 0.908 85 S HN 0.478 nan 8.310 nan 0.000 0.475 86 L N 1.498 122.766 121.223 0.075 0.000 2.483 86 L HA 0.305 4.645 4.340 0.000 0.000 0.276 86 L C 0.978 177.888 176.870 0.067 0.000 1.213 86 L CA 0.295 55.197 54.840 0.103 0.000 0.843 86 L CB 0.298 42.409 42.059 0.087 0.000 1.107 86 L HN 0.243 nan 8.230 nan 0.000 0.487 87 R N 0.622 121.171 120.500 0.081 0.000 2.771 87 R HA 0.237 4.577 4.340 0.000 0.000 0.274 87 R C 0.837 177.183 176.300 0.077 0.000 0.987 87 R CA -0.167 55.968 56.100 0.058 0.000 0.908 87 R CB 1.415 31.735 30.300 0.033 0.000 1.213 87 R HN 0.733 nan 8.270 nan 0.000 0.468 88 S N 0.990 116.729 115.700 0.065 0.000 2.393 88 S HA -0.323 4.147 4.470 0.000 0.000 0.234 88 S C 1.379 176.031 174.600 0.086 0.000 1.064 88 S CA 2.132 60.376 58.200 0.073 0.000 1.088 88 S CB -0.468 62.764 63.200 0.053 0.000 0.939 88 S HN 0.777 nan 8.310 nan 0.000 0.448 89 E N 1.706 121.950 120.200 0.074 0.000 2.267 89 E HA -0.233 4.117 4.350 0.000 0.000 0.197 89 E C 0.874 177.542 176.600 0.113 0.000 0.998 89 E CA 1.475 57.921 56.400 0.077 0.000 0.830 89 E CB -0.688 29.045 29.700 0.056 0.000 0.751 89 E HN 0.658 nan 8.360 nan 0.000 0.491 90 D N 1.429 121.924 120.400 0.159 0.000 2.378 90 D HA -0.023 4.617 4.640 0.000 0.000 0.227 90 D C 0.071 176.526 176.300 0.259 0.000 1.012 90 D CA 0.536 54.695 54.000 0.265 0.000 0.905 90 D CB -0.061 40.965 40.800 0.376 0.000 0.895 90 D HN 0.094 nan 8.370 nan 0.000 0.532 91 T N 1.471 116.129 114.554 0.173 0.000 2.867 91 T HA 0.411 4.761 4.350 0.000 0.000 0.297 91 T C 0.371 175.145 174.700 0.122 0.000 0.989 91 T CA 0.059 62.254 62.100 0.157 0.000 1.159 91 T CB 1.053 70.001 68.868 0.133 0.000 0.928 91 T HN 0.251 nan 8.240 nan 0.000 0.538 92 A N 2.998 125.890 122.820 0.119 0.000 2.395 92 A HA 0.512 4.832 4.320 0.000 0.000 0.296 92 A C -2.007 175.570 177.584 -0.011 0.000 0.983 92 A CA -0.940 51.101 52.037 0.007 0.000 0.581 92 A CB 0.217 19.115 19.000 -0.170 0.000 1.426 92 A HN 0.660 nan 8.150 nan 0.000 0.503 93 L N 0.792 121.953 121.223 -0.103 0.000 2.275 93 L HA 0.695 5.035 4.340 0.000 0.000 0.288 93 L C -1.315 175.413 176.870 -0.238 0.000 1.046 93 L CA -0.026 54.738 54.840 -0.128 0.000 0.805 93 L CB 0.578 42.508 42.059 -0.216 0.000 1.193 93 L HN 0.568 nan 8.230 nan 0.000 0.426 94 Y N 4.329 124.569 120.300 -0.099 0.000 2.342 94 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 94 Y C -0.840 175.130 175.900 0.117 0.000 1.067 94 Y CA -0.046 58.096 58.100 0.070 0.000 1.128 94 Y CB 1.163 39.631 38.460 0.014 0.000 1.200 94 Y HN 0.407 nan 8.280 nan 0.000 0.464 95 Y N 1.487 122.081 120.300 0.490 0.000 2.409 95 Y HA 0.511 5.061 4.550 0.000 0.000 0.343 95 Y C -0.135 175.861 175.900 0.159 0.000 0.973 95 Y CA -1.536 56.775 58.100 0.351 0.000 1.064 95 Y CB 1.322 40.027 38.460 0.408 0.000 1.207 95 Y HN 0.678 nan 8.280 nan 0.000 0.452 96 c N 0.674 119.249 118.600 -0.042 0.000 2.358 96 c HA 0.957 5.527 4.570 0.000 0.000 0.342 96 c C 0.209 174.086 174.090 -0.355 0.000 1.234 96 c CA -0.619 55.358 56.329 -0.585 0.000 1.969 96 c CB 0.111 42.088 42.510 -0.888 0.000 2.346 96 c HN 0.946 nan 8.230 nan 0.000 0.525 97 T N 0.346 114.593 114.554 -0.512 0.000 2.903 97 T HA 0.667 5.017 4.350 0.000 0.000 0.299 97 T C -0.950 173.412 174.700 -0.563 0.000 1.093 97 T CA -0.631 61.085 62.100 -0.641 0.000 1.002 97 T CB 1.685 69.872 68.868 -1.134 0.000 1.127 97 T HN 1.085 nan 8.240 nan 0.000 0.488 98 R N 0.444 120.649 120.500 -0.492 0.000 2.778 98 R HA 0.568 4.908 4.340 0.000 0.000 0.277 98 R C -1.006 175.042 176.300 -0.419 0.000 0.977 98 R CA -0.675 55.181 56.100 -0.406 0.000 0.950 98 R CB 1.314 31.411 30.300 -0.339 0.000 1.165 98 R HN 0.892 nan 8.270 nan 0.000 0.474 99 H N 1.567 120.571 119.070 -0.111 0.000 2.567 99 H HA 0.362 4.918 4.556 0.000 0.000 0.345 99 H C -2.127 173.231 175.328 0.050 0.000 1.169 99 H CA -1.989 54.028 56.048 -0.052 0.000 1.227 99 H CB 1.549 31.179 29.762 -0.219 0.000 1.607 99 H HN 0.421 nan 8.280 nan 0.000 0.534 100 P HA -0.061 nan 4.420 nan 0.000 0.269 100 P C -0.591 176.558 177.300 -0.251 0.000 1.209 100 P CA -0.313 62.519 63.100 -0.447 0.000 0.776 100 P CB 0.047 31.264 31.700 -0.804 0.000 0.876 101 F N 0.128 120.274 119.950 0.327 0.000 2.246 101 F HA -0.107 4.420 4.527 0.000 0.000 0.439 101 F C 0.416 176.278 175.800 0.103 0.000 0.890 101 F CA -0.649 57.379 58.000 0.046 0.000 1.073 101 F CB -1.665 37.352 39.000 0.028 0.000 0.843 101 F HN 0.302 nan 8.300 nan 0.000 0.515 102 Y N 4.287 124.615 120.300 0.047 0.000 2.518 102 Y HA 0.706 5.256 4.550 0.000 0.000 0.344 102 Y C -0.518 175.323 175.900 -0.100 0.000 0.982 102 Y CA -1.632 56.493 58.100 0.043 0.000 1.234 102 Y CB 0.249 38.740 38.460 0.051 0.000 1.114 102 Y HN 0.596 nan 8.280 nan 0.000 0.515 103 R N 3.414 123.854 120.500 -0.099 0.000 2.732 103 R HA 0.353 4.693 4.340 0.000 0.000 0.278 103 R C -1.274 174.873 176.300 -0.255 0.000 0.976 103 R CA -0.912 55.070 56.100 -0.196 0.000 0.963 103 R CB 0.669 30.933 30.300 -0.060 0.000 1.150 103 R HN 0.691 nan 8.270 nan 0.000 0.478 104 Y N 1.507 121.785 120.300 -0.037 0.000 3.028 104 Y HA 0.107 4.657 4.550 0.000 0.000 0.381 104 Y C -0.450 175.429 175.900 -0.035 0.000 1.139 104 Y CA 0.355 58.443 58.100 -0.021 0.000 2.013 104 Y CB -0.458 37.980 38.460 -0.037 0.000 2.146 104 Y HN 0.596 nan 8.280 nan 0.000 0.412 105 D N -1.676 118.711 120.400 -0.022 0.000 2.712 105 D HA -0.088 4.552 4.640 0.000 0.000 0.149 105 D C 1.088 177.345 176.300 -0.072 0.000 0.985 105 D CA 0.564 54.525 54.000 -0.066 0.000 0.854 105 D CB -0.937 39.838 40.800 -0.043 0.000 0.834 105 D HN 0.522 nan 8.370 nan 0.000 0.429 106 G N 0.119 108.872 108.800 -0.079 0.000 2.637 106 G HA2 0.148 4.108 3.960 0.000 0.000 0.215 106 G HA3 0.148 4.108 3.960 0.000 0.000 0.215 106 G C 1.326 176.191 174.900 -0.058 0.000 1.289 106 G CA 1.249 46.338 45.100 -0.019 0.000 0.816 106 G HN 0.475 nan 8.290 nan 0.000 0.580 107 G N -1.328 107.395 108.800 -0.128 0.000 2.865 107 G HA2 0.246 4.206 3.960 0.000 0.000 0.204 107 G HA3 0.246 4.206 3.960 0.000 0.000 0.204 107 G C 0.536 175.188 174.900 -0.413 0.000 1.140 107 G CA 0.776 45.765 45.100 -0.184 0.000 0.842 107 G HN 0.618 nan 8.290 nan 0.000 0.631 108 N N -2.130 116.245 118.700 -0.542 0.000 3.268 108 N HA -0.123 4.617 4.740 0.000 0.000 0.238 108 N C -1.294 173.598 175.510 -1.031 0.000 1.085 108 N CA -0.167 52.453 53.050 -0.716 0.000 0.890 108 N CB -0.663 37.404 38.487 -0.699 0.000 1.116 108 N HN 0.295 nan 8.380 nan 0.000 0.535 109 Y N -0.866 119.143 120.300 -0.486 0.000 2.829 109 Y HA 0.599 5.149 4.550 0.000 0.000 0.322 109 Y C -1.144 174.261 175.900 -0.825 0.000 1.357 109 Y CA -0.713 57.111 58.100 -0.460 0.000 1.081 109 Y CB 0.721 39.038 38.460 -0.239 0.000 1.339 109 Y HN -0.025 nan 8.280 nan 0.000 0.469 110 Y N -0.040 120.275 120.300 0.024 0.000 2.298 110 Y HA 0.658 5.208 4.550 0.000 0.000 0.322 110 Y C -0.092 175.794 175.900 -0.023 0.000 1.138 110 Y CA -1.365 56.671 58.100 -0.108 0.000 1.127 110 Y CB 1.328 39.519 38.460 -0.450 0.000 1.178 110 Y HN 0.714 nan 8.280 nan 0.000 0.428 111 A N 3.593 126.541 122.820 0.213 0.000 2.257 111 A HA 0.869 5.189 4.320 0.000 0.000 0.289 111 A C -0.459 177.240 177.584 0.193 0.000 1.095 111 A CA -0.678 51.448 52.037 0.147 0.000 0.836 111 A CB 0.632 19.672 19.000 0.067 0.000 1.111 111 A HN 0.733 nan 8.150 nan 0.000 0.497 112 M N 1.773 121.408 119.600 0.058 0.000 1.999 112 M HA 0.196 4.676 4.480 0.000 0.000 0.299 112 M C -0.528 175.736 176.300 -0.060 0.000 0.900 112 M CA -0.369 54.836 55.300 -0.158 0.000 0.904 112 M CB 1.530 33.911 32.600 -0.364 0.000 1.477 112 M HN 0.810 nan 8.290 nan 0.000 0.403 113 D N -0.098 120.244 120.400 -0.096 0.000 2.339 113 D HA 0.035 4.675 4.640 0.000 0.000 0.217 113 D C -0.314 175.806 176.300 -0.299 0.000 1.050 113 D CA 0.547 54.479 54.000 -0.114 0.000 0.856 113 D CB 0.123 40.861 40.800 -0.104 0.000 0.922 113 D HN 0.507 nan 8.370 nan 0.000 0.518 114 H N -1.796 117.230 119.070 -0.072 0.000 2.954 114 H HA 0.453 5.009 4.556 0.000 0.000 0.361 114 H C -1.540 173.780 175.328 -0.013 0.000 1.122 114 H CA -0.720 55.309 56.048 -0.030 0.000 1.217 114 H CB 1.122 30.763 29.762 -0.202 0.000 1.776 114 H HN -0.100 nan 8.280 nan 0.000 0.533 115 W N 1.358 122.637 121.300 -0.035 0.000 2.950 115 W HA 0.590 5.250 4.660 0.000 0.000 0.340 115 W C 0.607 177.144 176.519 0.031 0.000 1.139 115 W CA -0.764 56.552 57.345 -0.049 0.000 1.188 115 W CB 1.417 30.781 29.460 -0.160 0.000 1.426 115 W HN 0.734 nan 8.180 nan 0.000 0.531 116 G N 0.495 109.494 108.800 0.331 0.000 2.611 116 G HA2 0.240 4.200 3.960 0.000 0.000 0.273 116 G HA3 0.240 4.200 3.960 0.000 0.000 0.273 116 G C 0.045 175.200 174.900 0.425 0.000 1.305 116 G CA -0.251 45.027 45.100 0.298 0.000 1.010 116 G HN 0.556 nan 8.290 nan 0.000 0.509 117 Q N -0.828 119.156 119.800 0.306 0.000 2.408 117 Q HA 0.367 4.707 4.340 0.000 0.000 0.205 117 Q C 1.097 177.201 176.000 0.174 0.000 0.919 117 Q CA 0.691 56.651 55.803 0.262 0.000 0.932 117 Q CB 0.600 29.421 28.738 0.137 0.000 1.058 117 Q HN 1.134 nan 8.270 nan 0.000 0.517 118 G N 0.349 109.194 108.800 0.074 0.000 2.712 118 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 118 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 118 G C -0.488 174.386 174.900 -0.043 0.000 1.321 118 G CA -0.495 44.459 45.100 -0.244 0.000 0.813 118 G HN 0.119 nan 8.290 nan 0.000 0.599 119 T N -0.717 113.842 114.554 0.008 0.000 2.893 119 T HA 0.754 5.104 4.350 0.000 0.000 0.293 119 T C -0.079 174.646 174.700 0.042 0.000 1.027 119 T CA -0.382 61.741 62.100 0.039 0.000 0.988 119 T CB 2.096 70.992 68.868 0.047 0.000 1.043 119 T HN 0.938 nan 8.240 nan 0.000 0.461 120 S N 1.183 116.893 115.700 0.017 0.000 2.508 120 S HA 0.657 5.127 4.470 0.000 0.000 0.284 120 S C -0.421 174.208 174.600 0.049 0.000 1.192 120 S CA -0.659 57.563 58.200 0.036 0.000 1.070 120 S CB 0.837 64.038 63.200 0.002 0.000 1.004 120 S HN 0.595 nan 8.310 nan 0.000 0.493 121 V N 3.681 123.661 119.914 0.110 0.000 2.443 121 V HA 0.432 4.552 4.120 0.000 0.000 0.293 121 V C -0.260 175.894 176.094 0.100 0.000 1.021 121 V CA -0.589 61.749 62.300 0.064 0.000 0.848 121 V CB 1.901 33.732 31.823 0.014 0.000 0.998 121 V HN 0.871 nan 8.190 nan 0.000 0.424 122 T N 4.518 119.116 114.554 0.074 0.000 2.770 122 T HA 0.493 4.843 4.350 0.000 0.000 0.283 122 T C -0.270 174.503 174.700 0.122 0.000 0.988 122 T CA -0.356 61.811 62.100 0.111 0.000 0.957 122 T CB 1.501 70.437 68.868 0.113 0.000 0.930 122 T HN 0.341 nan 8.240 nan 0.000 0.443 123 V N 3.369 123.361 119.914 0.131 0.000 2.348 123 V HA 0.735 4.855 4.120 0.000 0.000 0.270 123 V C 0.259 176.434 176.094 0.134 0.000 1.037 123 V CA -0.366 62.001 62.300 0.112 0.000 0.872 123 V CB 0.884 32.765 31.823 0.096 0.000 1.002 123 V HN 0.907 nan 8.190 nan 0.000 0.464 124 S N 2.921 118.704 115.700 0.139 0.000 2.552 124 S HA 0.675 5.145 4.470 0.000 0.000 0.272 124 S C 0.435 175.079 174.600 0.074 0.000 1.150 124 S CA 0.292 58.566 58.200 0.124 0.000 0.849 124 S CB 1.991 65.343 63.200 0.254 0.000 1.113 124 S HN 0.903 nan 8.310 nan 0.000 0.458 125 A N 1.963 124.782 122.820 -0.002 0.000 2.169 125 A HA 0.717 5.037 4.320 0.000 0.000 0.210 125 A C 1.112 178.643 177.584 -0.088 0.000 1.168 125 A CA 0.758 52.778 52.037 -0.028 0.000 0.813 125 A CB -0.642 18.339 19.000 -0.033 0.000 0.861 125 A HN 1.364 nan 8.150 nan 0.000 0.481 126 A N 0.458 123.147 122.820 -0.219 0.000 2.507 126 A HA 0.408 4.728 4.320 0.000 0.000 0.235 126 A C 0.285 177.739 177.584 -0.217 0.000 1.070 126 A CA 0.278 52.049 52.037 -0.444 0.000 0.768 126 A CB 0.057 18.362 19.000 -1.158 0.000 1.011 126 A HN 0.457 nan 8.150 nan 0.000 0.502 127 K N 0.306 120.639 120.400 -0.111 0.000 2.156 127 K HA 0.439 4.759 4.320 0.000 0.000 0.250 127 K C -0.398 176.345 176.600 0.238 0.000 0.955 127 K CA -0.430 55.904 56.287 0.079 0.000 0.855 127 K CB 1.481 34.009 32.500 0.047 0.000 1.101 127 K HN 0.699 nan 8.250 nan 0.000 0.434 128 T N 2.236 116.954 114.554 0.273 0.000 2.853 128 T HA 0.122 4.472 4.350 0.000 0.000 0.298 128 T C -0.260 174.592 174.700 0.254 0.000 0.978 128 T CA -0.129 62.161 62.100 0.316 0.000 1.152 128 T CB 0.079 69.065 68.868 0.198 0.000 0.914 128 T HN 0.625 nan 8.240 nan 0.000 0.539 129 T N 2.959 117.706 114.554 0.322 0.000 2.952 129 T HA 0.575 4.925 4.350 0.000 0.000 0.305 129 T C -3.047 171.815 174.700 0.271 0.000 1.064 129 T CA -1.840 60.400 62.100 0.234 0.000 1.008 129 T CB 2.290 71.264 68.868 0.177 0.000 1.078 129 T HN 0.240 nan 8.240 nan 0.000 0.459 130 P HA 0.530 nan 4.420 nan 0.000 0.280 130 P C -2.810 174.490 177.300 0.000 0.000 1.272 130 P CA -2.028 61.146 63.100 0.124 0.000 0.819 130 P CB -0.075 31.719 31.700 0.157 0.000 1.122 131 P HA 0.225 nan 4.420 nan 0.000 0.278 131 P C -0.583 176.662 177.300 -0.093 0.000 1.266 131 P CA -0.275 62.782 63.100 -0.073 0.000 0.807 131 P CB 0.461 32.016 31.700 -0.241 0.000 1.094 132 S N -0.190 115.441 115.700 -0.115 0.000 2.449 132 S HA 0.417 4.887 4.470 0.000 0.000 0.310 132 S C -0.351 173.931 174.600 -0.529 0.000 1.096 132 S CA -0.595 57.416 58.200 -0.314 0.000 1.095 132 S CB 0.711 63.734 63.200 -0.295 0.000 1.007 132 S HN 0.146 nan 8.310 nan 0.000 0.474 133 V N 4.672 124.262 119.914 -0.541 0.000 2.347 133 V HA 0.421 4.541 4.120 0.000 0.000 0.280 133 V C -1.311 174.472 176.094 -0.518 0.000 1.021 133 V CA -0.622 61.419 62.300 -0.431 0.000 0.847 133 V CB 0.163 31.843 31.823 -0.239 0.000 0.990 133 V HN 0.768 nan 8.190 nan 0.000 0.444 134 Y N 5.916 126.230 120.300 0.023 0.000 2.377 134 Y HA 0.579 5.129 4.550 0.000 0.000 0.339 134 Y C -2.313 173.616 175.900 0.049 0.000 1.011 134 Y CA -3.386 54.734 58.100 0.033 0.000 1.093 134 Y CB 1.705 40.189 38.460 0.040 0.000 1.201 134 Y HN 0.432 nan 8.280 nan 0.000 0.455 135 P HA 0.280 nan 4.420 nan 0.000 0.281 135 P C -0.997 176.403 177.300 0.167 0.000 1.252 135 P CA -0.243 62.956 63.100 0.165 0.000 0.778 135 P CB 0.893 32.671 31.700 0.130 0.000 0.895 136 L N 2.505 123.832 121.223 0.173 0.000 2.301 136 L HA 0.663 5.003 4.340 0.000 0.000 0.278 136 L C 0.460 177.402 176.870 0.120 0.000 1.022 136 L CA -0.616 54.305 54.840 0.136 0.000 0.854 136 L CB 1.036 43.180 42.059 0.141 0.000 1.226 136 L HN 0.317 nan 8.230 nan 0.000 0.429 137 A N 5.011 127.885 122.820 0.090 0.000 2.320 137 A HA 0.976 5.296 4.320 0.000 0.000 0.334 137 A C -2.437 175.176 177.584 0.049 0.000 1.147 137 A CA -1.252 50.827 52.037 0.071 0.000 0.820 137 A CB 0.883 19.920 19.000 0.062 0.000 1.218 137 A HN 0.456 nan 8.150 nan 0.000 0.482 138 P HA 0.458 nan 4.420 nan 0.000 0.285 138 P C 0.033 177.346 177.300 0.021 0.000 1.269 138 P CA -0.176 62.939 63.100 0.025 0.000 0.844 138 P CB 1.464 33.176 31.700 0.020 0.000 1.094 139 G N 0.533 109.343 108.800 0.016 0.000 2.364 139 G HA2 0.261 4.221 3.960 0.000 0.000 0.267 139 G HA3 0.261 4.221 3.960 0.000 0.000 0.267 139 G C -0.047 174.859 174.900 0.011 0.000 1.233 139 G CA -0.352 44.755 45.100 0.013 0.000 0.885 139 G HN 0.416 nan 8.290 nan 0.000 0.490 140 S N 1.584 117.290 115.700 0.011 0.000 3.869 140 S HA 0.432 4.902 4.470 0.000 0.000 0.241 140 S C 1.031 175.636 174.600 0.008 0.000 1.363 140 S CA -0.035 58.171 58.200 0.010 0.000 0.894 140 S CB 0.927 64.134 63.200 0.011 0.000 1.519 140 S HN 0.875 nan 8.310 nan 0.000 0.470 141 A N 1.710 124.533 122.820 0.006 0.000 2.008 141 A HA 0.847 5.167 4.320 0.000 0.000 0.201 141 A C 0.734 178.320 177.584 0.004 0.000 1.794 141 A CA 0.356 52.395 52.037 0.005 0.000 0.952 141 A CB 0.281 19.284 19.000 0.004 0.000 1.147 141 A HN 1.082 nan 8.150 nan 0.000 0.589 142 A N 0.916 123.738 122.820 0.003 0.000 2.642 142 A HA 0.451 4.771 4.320 0.000 0.000 0.261 142 A C -0.190 177.395 177.584 0.002 0.000 1.335 142 A CA -0.292 51.746 52.037 0.002 0.000 1.073 142 A CB -0.482 18.519 19.000 0.002 0.000 1.369 142 A HN 0.512 nan 8.150 nan 0.000 0.706 143 Q N 0.141 119.942 119.800 0.002 0.000 2.544 143 Q HA 0.344 4.684 4.340 0.000 0.000 0.194 143 Q C 0.592 176.593 176.000 0.001 0.000 1.104 143 Q CA 0.705 56.509 55.803 0.002 0.000 1.131 143 Q CB -0.291 28.449 28.738 0.002 0.000 1.210 143 Q HN 0.675 nan 8.270 nan 0.000 0.639 144 T N -3.552 111.002 114.554 0.001 0.000 3.022 144 T HA 0.276 4.626 4.350 0.000 0.000 0.250 144 T C 0.417 175.117 174.700 0.000 0.000 1.060 144 T CA 0.188 62.288 62.100 0.000 0.000 1.013 144 T CB 0.122 68.991 68.868 0.000 0.000 0.982 144 T HN 0.581 nan 8.240 nan 0.000 0.508 145 N N -0.050 118.650 118.700 -0.000 0.000 3.479 145 N HA 0.311 5.051 4.740 0.000 0.000 0.336 145 N C 0.543 176.052 175.510 -0.002 0.000 1.623 145 N CA -0.021 53.029 53.050 -0.001 0.000 0.759 145 N CB 1.305 39.792 38.487 -0.001 0.000 2.016 145 N HN 0.038 nan 8.380 nan 0.000 0.637 146 S N -0.415 115.284 115.700 -0.003 0.000 2.496 146 S HA 0.233 4.703 4.470 0.000 0.000 0.224 146 S C 0.471 175.067 174.600 -0.007 0.000 0.996 146 S CA 0.582 58.780 58.200 -0.004 0.000 0.927 146 S CB 0.034 63.231 63.200 -0.004 0.000 0.774 146 S HN 0.339 nan 8.310 nan 0.000 0.524 147 M N 2.331 121.927 119.600 -0.007 0.000 2.465 147 M HA 0.514 4.994 4.480 0.000 0.000 0.316 147 M C -1.209 175.084 176.300 -0.011 0.000 1.121 147 M CA -0.833 54.460 55.300 -0.012 0.000 0.934 147 M CB 2.478 35.071 32.600 -0.012 0.000 1.692 147 M HN 0.074 nan 8.290 nan 0.000 0.444 148 V N -0.528 119.376 119.914 -0.017 0.000 2.628 148 V HA 0.813 4.933 4.120 0.000 0.000 0.306 148 V C -0.261 175.816 176.094 -0.029 0.000 1.045 148 V CA -0.603 61.687 62.300 -0.015 0.000 0.905 148 V CB 1.452 33.268 31.823 -0.012 0.000 0.997 148 V HN 0.932 nan 8.190 nan 0.000 0.436 149 T N 3.929 118.470 114.554 -0.021 0.000 2.859 149 T HA 0.800 5.150 4.350 0.000 0.000 0.281 149 T C -0.992 173.690 174.700 -0.030 0.000 1.005 149 T CA -0.385 61.696 62.100 -0.033 0.000 1.025 149 T CB 1.119 69.985 68.868 -0.004 0.000 0.977 149 T HN 0.576 nan 8.240 nan 0.000 0.458 150 L N 2.933 124.109 121.223 -0.078 0.000 2.309 150 L HA 0.968 5.308 4.340 0.000 0.000 0.261 150 L C 0.655 177.527 176.870 0.003 0.000 1.021 150 L CA -0.365 54.451 54.840 -0.039 0.000 0.823 150 L CB 2.155 44.167 42.059 -0.078 0.000 1.366 150 L HN 1.044 nan 8.230 nan 0.000 0.423 151 G N -1.135 107.775 108.800 0.183 0.000 2.721 151 G HA2 0.637 4.597 3.960 0.000 0.000 0.296 151 G HA3 0.637 4.597 3.960 0.000 0.000 0.296 151 G C -2.094 173.085 174.900 0.466 0.000 1.383 151 G CA -0.437 44.871 45.100 0.347 0.000 0.788 151 G HN 0.631 nan 8.290 nan 0.000 0.500 152 c N -0.053 118.794 118.600 0.412 0.000 2.891 152 c HA 0.676 5.246 4.570 0.000 0.000 0.342 152 c C -0.771 173.443 174.090 0.208 0.000 1.126 152 c CA -0.640 55.838 56.329 0.247 0.000 1.322 152 c CB 0.789 43.356 42.510 0.096 0.000 1.763 152 c HN 0.693 nan 8.230 nan 0.000 0.491 153 L N 4.815 126.149 121.223 0.184 0.000 2.307 153 L HA 0.701 5.041 4.340 0.000 0.000 0.284 153 L C -0.763 176.186 176.870 0.133 0.000 1.023 153 L CA -0.311 54.647 54.840 0.197 0.000 0.810 153 L CB 1.808 44.035 42.059 0.279 0.000 1.231 153 L HN 0.499 nan 8.230 nan 0.000 0.423 154 V N 5.116 125.114 119.914 0.141 0.000 2.328 154 V HA 0.433 4.553 4.120 0.000 0.000 0.278 154 V C 0.028 176.263 176.094 0.235 0.000 1.021 154 V CA -0.702 61.653 62.300 0.091 0.000 0.838 154 V CB 1.344 33.175 31.823 0.013 0.000 0.999 154 V HN 0.665 nan 8.190 nan 0.000 0.447 155 K N 2.479 122.987 120.400 0.181 0.000 2.328 155 K HA 0.649 4.969 4.320 0.000 0.000 0.246 155 K C 0.797 177.522 176.600 0.209 0.000 0.955 155 K CA -0.112 56.312 56.287 0.229 0.000 0.817 155 K CB 1.916 34.575 32.500 0.266 0.000 1.208 155 K HN 0.934 nan 8.250 nan 0.000 0.432 156 G N 2.351 111.236 108.800 0.142 0.000 2.246 156 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 156 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 156 G C -0.632 174.363 174.900 0.159 0.000 1.055 156 G CA 1.160 46.327 45.100 0.111 0.000 0.851 156 G HN 0.590 nan 8.290 nan 0.000 0.500 157 Y N -2.353 117.993 120.300 0.075 0.000 2.587 157 Y HA 0.884 5.434 4.550 0.000 0.000 0.337 157 Y C -0.494 175.585 175.900 0.297 0.000 1.065 157 Y CA -3.075 55.044 58.100 0.032 0.000 1.126 157 Y CB 1.500 39.789 38.460 -0.286 0.000 1.279 157 Y HN 0.379 nan 8.280 nan 0.000 0.489 158 F N 2.771 122.925 119.950 0.339 0.000 2.654 158 F HA 0.617 5.144 4.527 0.000 0.000 0.314 158 F C -2.982 173.093 175.800 0.457 0.000 1.116 158 F CA -1.982 56.241 58.000 0.372 0.000 1.017 158 F CB 2.347 41.462 39.000 0.191 0.000 1.285 158 F HN 0.451 nan 8.300 nan 0.000 0.448 159 P HA 0.287 nan 4.420 nan 0.000 0.325 159 P C -1.130 176.046 177.300 -0.207 0.000 1.298 159 P CA -0.271 62.260 63.100 -0.949 0.000 0.771 159 P CB 1.192 32.443 31.700 -0.749 0.000 1.389 160 E N 0.014 119.985 120.200 -0.382 0.000 2.319 160 E HA 0.373 4.723 4.350 0.000 0.000 0.268 160 E C -1.794 174.723 176.600 -0.139 0.000 1.050 160 E CA -1.124 55.109 56.400 -0.278 0.000 0.878 160 E CB 0.328 29.732 29.700 -0.494 0.000 1.066 160 E HN 0.408 nan 8.360 nan 0.000 0.406 161 P HA 0.474 nan 4.420 nan 0.000 0.319 161 P C -0.977 176.300 177.300 -0.038 0.000 1.291 161 P CA -0.677 62.386 63.100 -0.061 0.000 0.817 161 P CB 1.269 32.927 31.700 -0.071 0.000 1.349 162 V N -1.262 118.584 119.914 -0.114 0.000 3.040 162 V HA 0.514 4.634 4.120 0.000 0.000 0.312 162 V C -0.481 175.535 176.094 -0.131 0.000 1.115 162 V CA -0.363 61.822 62.300 -0.192 0.000 0.998 162 V CB 2.394 33.887 31.823 -0.550 0.000 1.042 162 V HN 0.633 nan 8.190 nan 0.000 0.433 163 T N 2.590 117.069 114.554 -0.124 0.000 2.807 163 T HA 0.711 5.061 4.350 0.000 0.000 0.279 163 T C -0.968 173.657 174.700 -0.125 0.000 0.993 163 T CA -0.390 61.650 62.100 -0.100 0.000 0.970 163 T CB 1.530 70.347 68.868 -0.086 0.000 0.950 163 T HN 0.380 nan 8.240 nan 0.000 0.441 164 V N 2.770 122.617 119.914 -0.112 0.000 2.623 164 V HA 0.609 4.729 4.120 0.000 0.000 0.304 164 V C -0.015 175.981 176.094 -0.163 0.000 1.054 164 V CA -0.592 61.602 62.300 -0.177 0.000 0.882 164 V CB 2.226 33.961 31.823 -0.147 0.000 1.002 164 V HN 0.944 nan 8.190 nan 0.000 0.424 165 T N 3.227 117.631 114.554 -0.250 0.000 2.930 165 T HA 0.658 5.008 4.350 0.000 0.000 0.290 165 T C -1.624 172.858 174.700 -0.363 0.000 1.052 165 T CA -0.324 61.679 62.100 -0.161 0.000 1.017 165 T CB 1.461 70.270 68.868 -0.097 0.000 1.137 165 T HN 0.554 nan 8.240 nan 0.000 0.511 166 W N 1.927 123.215 121.300 -0.019 0.000 2.632 166 W HA 0.433 5.093 4.660 0.000 0.000 0.328 166 W C 0.523 177.034 176.519 -0.013 0.000 1.044 166 W CA -0.529 56.809 57.345 -0.013 0.000 1.225 166 W CB 0.781 30.233 29.460 -0.013 0.000 1.396 166 W HN 0.661 nan 8.180 nan 0.000 0.499 167 N N 1.975 120.788 118.700 0.189 0.000 2.708 167 N HA -0.245 4.495 4.740 0.000 0.000 0.251 167 N C 0.091 175.632 175.510 0.052 0.000 1.017 167 N CA 1.844 54.959 53.050 0.108 0.000 0.742 167 N CB -1.447 37.112 38.487 0.121 0.000 0.943 167 N HN 0.545 nan 8.380 nan 0.000 0.539 168 S N -3.007 112.700 115.700 0.011 0.000 3.698 168 S HA -0.142 4.328 4.470 0.000 0.000 0.338 168 S C 1.321 175.927 174.600 0.008 0.000 1.089 168 S CA 1.712 59.908 58.200 -0.007 0.000 0.991 168 S CB -1.582 61.614 63.200 -0.007 0.000 0.909 168 S HN 1.468 nan 8.310 nan 0.000 0.485 169 G N -0.895 107.922 108.800 0.029 0.000 2.217 169 G HA2 -0.350 3.610 3.960 0.000 0.000 0.246 169 G HA3 -0.350 3.610 3.960 0.000 0.000 0.246 169 G C 0.949 175.874 174.900 0.041 0.000 0.990 169 G CA 0.759 45.879 45.100 0.033 0.000 0.627 169 G HN 0.825 nan 8.290 nan 0.000 0.522 170 S N 0.006 115.734 115.700 0.046 0.000 2.349 170 S HA 0.071 4.541 4.470 0.000 0.000 0.216 170 S C 1.279 175.908 174.600 0.047 0.000 1.033 170 S CA 0.804 59.028 58.200 0.041 0.000 1.021 170 S CB -0.204 63.021 63.200 0.042 0.000 0.968 170 S HN 0.435 nan 8.310 nan 0.000 0.426 171 L N 2.933 124.203 121.223 0.079 0.000 2.623 171 L HA 0.059 4.399 4.340 0.000 0.000 0.281 171 L C 1.352 178.263 176.870 0.067 0.000 1.150 171 L CA -0.383 54.499 54.840 0.069 0.000 0.965 171 L CB 0.340 42.467 42.059 0.115 0.000 1.303 171 L HN 0.408 nan 8.230 nan 0.000 0.467 172 S N 0.165 115.875 115.700 0.017 0.000 2.452 172 S HA 0.028 4.498 4.470 0.000 0.000 0.225 172 S C 0.904 175.475 174.600 -0.048 0.000 1.057 172 S CA 0.188 58.387 58.200 -0.001 0.000 0.949 172 S CB 0.171 63.366 63.200 -0.008 0.000 0.836 172 S HN 0.581 nan 8.310 nan 0.000 0.518 173 S N 0.461 116.123 115.700 -0.063 0.000 2.584 173 S HA 0.575 5.045 4.470 0.000 0.000 0.273 173 S C 1.086 175.602 174.600 -0.140 0.000 1.311 173 S CA 0.081 58.225 58.200 -0.093 0.000 1.034 173 S CB 0.433 63.594 63.200 -0.065 0.000 0.939 173 S HN 1.778 nan 8.310 nan 0.000 0.513 174 G N 0.211 108.900 108.800 -0.185 0.000 2.160 174 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 174 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 174 G C 0.013 174.711 174.900 -0.337 0.000 1.022 174 G CA 0.111 45.075 45.100 -0.225 0.000 0.741 174 G HN 2.081 nan 8.290 nan 0.000 0.508 175 V N -2.480 117.197 119.914 -0.394 0.000 2.513 175 V HA 0.891 5.011 4.120 0.000 0.000 0.299 175 V C -0.256 175.508 176.094 -0.550 0.000 1.035 175 V CA -1.355 60.729 62.300 -0.361 0.000 0.889 175 V CB 1.559 33.294 31.823 -0.145 0.000 0.988 175 V HN 0.345 nan 8.190 nan 0.000 0.440 176 H N 1.938 120.920 119.070 -0.148 0.000 2.906 176 H HA 0.600 5.156 4.556 0.000 0.000 0.324 176 H C -0.392 174.695 175.328 -0.401 0.000 0.973 176 H CA -0.279 55.572 56.048 -0.328 0.000 1.321 176 H CB 1.816 31.324 29.762 -0.424 0.000 1.535 176 H HN 0.823 nan 8.280 nan 0.000 0.518 177 T N 4.429 118.831 114.554 -0.253 0.000 2.749 177 T HA 0.289 4.639 4.350 0.000 0.000 0.287 177 T C -0.379 174.163 174.700 -0.263 0.000 0.970 177 T CA -0.551 61.474 62.100 -0.124 0.000 0.980 177 T CB 0.094 68.973 68.868 0.019 0.000 0.924 177 T HN 0.226 nan 8.240 nan 0.000 0.456 178 F N 4.000 124.031 119.950 0.135 0.000 2.385 178 F HA 0.414 4.941 4.527 0.000 0.000 0.336 178 F C -1.832 174.029 175.800 0.101 0.000 1.100 178 F CA -2.781 55.284 58.000 0.108 0.000 1.116 178 F CB 0.184 39.242 39.000 0.097 0.000 1.166 178 F HN 0.322 nan 8.300 nan 0.000 0.511 179 P HA 0.062 nan 4.420 nan 0.000 0.264 179 P C -0.719 176.701 177.300 0.199 0.000 1.183 179 P CA -0.094 63.109 63.100 0.172 0.000 0.763 179 P CB 0.382 32.166 31.700 0.140 0.000 0.807 180 A N 3.261 126.186 122.820 0.175 0.000 2.462 180 A HA 0.411 4.731 4.320 0.000 0.000 0.243 180 A C 0.138 177.879 177.584 0.262 0.000 1.076 180 A CA -0.100 52.067 52.037 0.217 0.000 0.773 180 A CB -0.183 18.881 19.000 0.105 0.000 1.010 180 A HN 0.470 nan 8.150 nan 0.000 0.493 181 V N 1.358 121.425 119.914 0.256 0.000 2.444 181 V HA 0.672 4.792 4.120 0.000 0.000 0.294 181 V C -0.461 175.682 176.094 0.082 0.000 1.022 181 V CA -0.885 61.515 62.300 0.167 0.000 0.850 181 V CB 1.005 32.885 31.823 0.095 0.000 0.992 181 V HN 0.909 nan 8.190 nan 0.000 0.426 182 L N 5.409 126.607 121.223 -0.041 0.000 2.292 182 L HA 0.827 5.168 4.340 0.000 0.000 0.284 182 L C -0.197 176.558 176.870 -0.193 0.000 1.065 182 L CA 0.437 55.057 54.840 -0.366 0.000 0.806 182 L CB 1.345 43.053 42.059 -0.585 0.000 1.175 182 L HN 1.053 nan 8.230 nan 0.000 0.431 183 Q N 1.927 121.611 119.800 -0.193 0.000 2.377 183 Q HA 0.520 4.860 4.340 0.000 0.000 0.279 183 Q C -0.248 175.670 176.000 -0.136 0.000 1.049 183 Q CA -0.472 55.259 55.803 -0.121 0.000 0.825 183 Q CB 1.362 30.058 28.738 -0.071 0.000 1.401 183 Q HN 0.525 nan 8.270 nan 0.000 0.404 184 S N 2.045 117.678 115.700 -0.111 0.000 3.348 184 S HA -0.219 4.251 4.470 0.000 0.000 0.366 184 S C -0.355 174.160 174.600 -0.143 0.000 0.953 184 S CA 1.144 59.280 58.200 -0.107 0.000 1.255 184 S CB -1.605 61.552 63.200 -0.072 0.000 0.906 184 S HN 0.847 nan 8.310 nan 0.000 0.495 185 D N -2.334 117.946 120.400 -0.201 0.000 3.059 185 D HA -0.209 4.431 4.640 0.000 0.000 0.213 185 D C -0.348 175.789 176.300 -0.273 0.000 1.144 185 D CA 1.904 55.717 54.000 -0.311 0.000 0.975 185 D CB -1.066 39.507 40.800 -0.378 0.000 1.125 185 D HN 0.597 nan 8.370 nan 0.000 0.412 186 L N -0.986 120.127 121.223 -0.184 0.000 2.354 186 L HA 0.566 4.906 4.340 0.000 0.000 0.269 186 L C 0.115 176.848 176.870 -0.228 0.000 1.005 186 L CA -1.024 53.755 54.840 -0.102 0.000 0.819 186 L CB 0.788 42.833 42.059 -0.024 0.000 1.311 186 L HN -0.225 nan 8.230 nan 0.000 0.423 187 Y N -0.183 119.930 120.300 -0.312 0.000 2.374 187 Y HA 0.715 5.265 4.550 0.000 0.000 0.322 187 Y C 0.428 176.073 175.900 -0.426 0.000 1.275 187 Y CA -0.188 57.640 58.100 -0.453 0.000 1.307 187 Y CB 1.929 39.795 38.460 -0.990 0.000 1.282 187 Y HN 0.551 nan 8.280 nan 0.000 0.509 188 T N 3.113 117.680 114.554 0.022 0.000 2.952 188 T HA 0.565 4.915 4.350 0.000 0.000 0.305 188 T C -1.645 173.186 174.700 0.220 0.000 1.064 188 T CA -0.649 61.529 62.100 0.131 0.000 1.008 188 T CB 1.306 70.233 68.868 0.097 0.000 1.078 188 T HN 0.531 nan 8.240 nan 0.000 0.459 189 L N 1.400 122.803 121.223 0.300 0.000 2.376 189 L HA 0.905 5.245 4.340 0.000 0.000 0.258 189 L C -0.930 176.093 176.870 0.254 0.000 1.013 189 L CA -0.281 54.729 54.840 0.284 0.000 0.822 189 L CB 2.281 44.536 42.059 0.327 0.000 1.388 189 L HN 0.659 nan 8.230 nan 0.000 0.413 190 S N 0.695 116.577 115.700 0.302 0.000 2.599 190 S HA 0.775 5.245 4.470 0.000 0.000 0.287 190 S C -1.510 173.387 174.600 0.496 0.000 1.105 190 S CA -0.502 57.901 58.200 0.338 0.000 0.899 190 S CB 1.993 65.339 63.200 0.242 0.000 1.100 190 S HN 0.630 nan 8.310 nan 0.000 0.482 191 S N 1.099 117.086 115.700 0.478 0.000 2.540 191 S HA 0.758 5.228 4.470 0.000 0.000 0.275 191 S C -1.284 173.641 174.600 0.541 0.000 1.123 191 S CA -0.545 57.961 58.200 0.510 0.000 0.907 191 S CB 1.150 64.659 63.200 0.514 0.000 1.081 191 S HN 0.838 nan 8.310 nan 0.000 0.476 192 S N 2.027 117.957 115.700 0.382 0.000 2.570 192 S HA 0.874 5.344 4.470 0.000 0.000 0.286 192 S C -1.157 173.314 174.600 -0.216 0.000 1.099 192 S CA -0.786 57.509 58.200 0.159 0.000 0.913 192 S CB 1.653 65.007 63.200 0.256 0.000 1.085 192 S HN 0.956 nan 8.310 nan 0.000 0.480 193 V N 1.655 121.281 119.914 -0.479 0.000 2.733 193 V HA 0.726 4.846 4.120 0.000 0.000 0.306 193 V C -1.252 174.635 176.094 -0.345 0.000 1.084 193 V CA -0.212 61.701 62.300 -0.646 0.000 0.905 193 V CB 2.248 33.252 31.823 -1.365 0.000 1.010 193 V HN 1.162 nan 8.190 nan 0.000 0.424 194 T N 6.063 120.485 114.554 -0.221 0.000 2.772 194 T HA 0.635 4.985 4.350 0.000 0.000 0.288 194 T C -0.373 174.257 174.700 -0.117 0.000 0.994 194 T CA -0.360 61.666 62.100 -0.124 0.000 0.951 194 T CB 1.197 70.036 68.868 -0.049 0.000 0.933 194 T HN 1.099 nan 8.240 nan 0.000 0.447 195 V N 0.909 120.765 119.914 -0.098 0.000 3.019 195 V HA 0.854 4.974 4.120 0.000 0.000 0.317 195 V C -2.958 173.111 176.094 -0.041 0.000 1.094 195 V CA -3.365 58.894 62.300 -0.069 0.000 1.000 195 V CB 1.708 33.488 31.823 -0.071 0.000 1.060 195 V HN 0.473 nan 8.190 nan 0.000 0.443 196 P HA 0.221 nan 4.420 nan 0.000 0.268 196 P C -0.055 177.237 177.300 -0.014 0.000 1.205 196 P CA 0.149 63.239 63.100 -0.018 0.000 0.771 196 P CB 0.713 32.405 31.700 -0.013 0.000 0.858 197 S N 0.948 116.642 115.700 -0.010 0.000 3.811 197 S HA 0.149 4.619 4.470 0.000 0.000 0.205 197 S C 1.001 175.600 174.600 -0.002 0.000 1.445 197 S CA 0.130 58.327 58.200 -0.005 0.000 1.097 197 S CB -0.981 62.217 63.200 -0.004 0.000 1.350 197 S HN 0.588 nan 8.310 nan 0.000 0.471 198 S N 0.867 116.566 115.700 -0.002 0.000 4.193 198 S HA 0.246 4.716 4.470 0.000 0.000 0.211 198 S C -2.853 171.748 174.600 0.003 0.000 1.162 198 S CA -0.217 57.983 58.200 0.001 0.000 1.039 198 S CB -0.995 62.205 63.200 -0.000 0.000 1.371 198 S HN 0.284 nan 8.310 nan 0.000 0.550 199 P HA 0.430 nan 4.420 nan 0.000 0.268 199 P C -0.153 177.150 177.300 0.005 0.000 1.485 199 P CA 0.136 63.238 63.100 0.004 0.000 1.102 199 P CB 0.609 32.310 31.700 0.002 0.000 1.501 200 R N 4.712 125.217 120.500 0.009 0.000 2.642 200 R HA 0.342 4.682 4.340 0.000 0.000 0.103 200 R C -1.445 174.866 176.300 0.018 0.000 1.144 200 R CA -0.722 55.384 56.100 0.011 0.000 0.955 200 R CB -0.525 29.780 30.300 0.007 0.000 0.817 200 R HN -0.011 nan 8.270 nan 0.000 0.381 201 P HA -0.112 nan 4.420 nan 0.000 0.218 201 P C 1.289 178.602 177.300 0.022 0.000 1.148 201 P CA 1.908 65.022 63.100 0.023 0.000 0.822 201 P CB -0.117 31.595 31.700 0.021 0.000 0.784 202 S N -0.746 114.965 115.700 0.017 0.000 2.369 202 S HA -0.205 4.265 4.470 0.000 0.000 0.225 202 S C 0.881 175.492 174.600 0.018 0.000 1.043 202 S CA 1.234 59.443 58.200 0.016 0.000 1.074 202 S CB -1.214 61.993 63.200 0.012 0.000 0.962 202 S HN 0.077 nan 8.310 nan 0.000 0.433 203 E N 1.814 122.026 120.200 0.020 0.000 2.175 203 E HA 0.448 4.798 4.350 0.000 0.000 0.278 203 E C -0.241 176.380 176.600 0.035 0.000 0.969 203 E CA -0.069 56.345 56.400 0.024 0.000 0.796 203 E CB 1.572 31.284 29.700 0.021 0.000 1.104 203 E HN 0.518 nan 8.360 nan 0.000 0.395 204 T N 0.317 114.895 114.554 0.040 0.000 2.851 204 T HA 0.347 4.697 4.350 0.000 0.000 0.298 204 T C -0.152 174.595 174.700 0.078 0.000 0.977 204 T CA -0.708 61.425 62.100 0.055 0.000 1.126 204 T CB 0.384 69.280 68.868 0.047 0.000 0.916 204 T HN 0.103 nan 8.240 nan 0.000 0.529 205 V N 4.817 124.796 119.914 0.109 0.000 2.398 205 V HA 0.558 4.678 4.120 0.000 0.000 0.286 205 V C 0.514 176.733 176.094 0.208 0.000 1.026 205 V CA -0.543 61.870 62.300 0.188 0.000 0.868 205 V CB 1.625 33.561 31.823 0.187 0.000 0.982 205 V HN 1.145 nan 8.190 nan 0.000 0.443 206 T N 3.801 118.480 114.554 0.208 0.000 2.900 206 T HA 0.444 4.795 4.350 0.000 0.000 0.295 206 T C -0.778 173.881 174.700 -0.068 0.000 1.044 206 T CA -0.381 61.761 62.100 0.070 0.000 0.995 206 T CB 1.445 70.323 68.868 0.017 0.000 1.072 206 T HN 0.944 nan 8.240 nan 0.000 0.473 207 c N 3.430 121.814 118.600 -0.361 0.000 2.379 207 c HA 0.724 5.294 4.570 0.000 0.000 0.323 207 c C -0.419 173.388 174.090 -0.472 0.000 1.262 207 c CA -0.915 54.881 56.329 -0.889 0.000 1.581 207 c CB -0.693 40.909 42.510 -1.513 0.000 2.221 207 c HN 0.935 nan 8.230 nan 0.000 0.497 208 N N 3.025 121.472 118.700 -0.422 0.000 2.485 208 N HA 0.491 5.231 4.740 0.000 0.000 0.243 208 N C -0.529 174.834 175.510 -0.246 0.000 0.987 208 N CA -0.345 52.550 53.050 -0.258 0.000 0.940 208 N CB 1.825 40.201 38.487 -0.184 0.000 1.122 208 N HN 0.798 nan 8.380 nan 0.000 0.509 209 V N 1.222 121.011 119.914 -0.208 0.000 2.581 209 V HA 0.936 5.056 4.120 0.000 0.000 0.303 209 V C -0.833 175.175 176.094 -0.144 0.000 1.041 209 V CA -0.547 61.638 62.300 -0.192 0.000 0.907 209 V CB 1.285 32.980 31.823 -0.214 0.000 0.994 209 V HN 0.628 nan 8.190 nan 0.000 0.442 210 A N 4.484 127.226 122.820 -0.130 0.000 2.422 210 A HA 0.657 4.977 4.320 0.000 0.000 0.302 210 A C -1.044 176.502 177.584 -0.063 0.000 1.041 210 A CA -0.530 51.455 52.037 -0.087 0.000 0.708 210 A CB 1.225 20.176 19.000 -0.082 0.000 1.257 210 A HN 1.238 nan 8.150 nan 0.000 0.414 211 H N 4.799 123.766 119.070 -0.171 0.000 2.791 211 H HA 0.296 4.852 4.556 0.000 0.000 0.272 211 H C -2.193 173.067 175.328 -0.113 0.000 1.188 211 H CA -2.090 53.846 56.048 -0.187 0.000 1.436 211 H CB 1.671 31.309 29.762 -0.207 0.000 1.467 211 H HN 0.390 nan 8.280 nan 0.000 0.500 212 P HA -0.181 nan 4.420 nan 0.000 0.215 212 P C 1.508 178.625 177.300 -0.305 0.000 1.157 212 P CA 1.837 64.804 63.100 -0.222 0.000 0.874 212 P CB 0.102 31.714 31.700 -0.146 0.000 0.790 213 A N 0.284 122.814 122.820 -0.483 0.000 1.958 213 A HA -0.236 4.084 4.320 0.000 0.000 0.221 213 A C 2.212 179.635 177.584 -0.269 0.000 1.178 213 A CA 2.744 54.548 52.037 -0.389 0.000 0.642 213 A CB -1.549 17.127 19.000 -0.539 0.000 0.816 213 A HN 0.425 nan 8.150 nan 0.000 0.453 214 S N -2.807 112.700 115.700 -0.321 0.000 2.540 214 S HA 0.299 4.769 4.470 0.000 0.000 0.218 214 S C 0.637 175.215 174.600 -0.037 0.000 0.977 214 S CA 0.769 58.940 58.200 -0.048 0.000 0.918 214 S CB -0.186 63.127 63.200 0.187 0.000 0.806 214 S HN 0.687 nan 8.310 nan 0.000 0.496 215 S N 1.693 117.336 115.700 -0.096 0.000 3.549 215 S HA -0.128 4.342 4.470 0.000 0.000 0.366 215 S C 0.101 174.684 174.600 -0.029 0.000 1.012 215 S CA 0.997 59.160 58.200 -0.061 0.000 1.141 215 S CB -1.960 61.213 63.200 -0.044 0.000 0.910 215 S HN 0.836 nan 8.310 nan 0.000 0.471 216 T N 1.400 115.948 114.554 -0.009 0.000 2.902 216 T HA 0.672 5.022 4.350 0.000 0.000 0.283 216 T C -0.154 174.534 174.700 -0.020 0.000 1.009 216 T CA -0.717 61.389 62.100 0.009 0.000 1.051 216 T CB 1.787 70.687 68.868 0.053 0.000 0.999 216 T HN 0.260 nan 8.240 nan 0.000 0.474 217 K N 1.784 122.162 120.400 -0.037 0.000 2.616 217 K HA 0.541 4.861 4.320 0.000 0.000 0.255 217 K C -2.003 174.558 176.600 -0.064 0.000 0.995 217 K CA -0.466 55.787 56.287 -0.057 0.000 0.860 217 K CB 1.142 33.609 32.500 -0.054 0.000 1.264 217 K HN 0.423 nan 8.250 nan 0.000 0.451 218 V N 3.436 123.298 119.914 -0.087 0.000 2.604 218 V HA 0.540 4.660 4.120 0.000 0.000 0.305 218 V C -0.990 175.041 176.094 -0.106 0.000 1.043 218 V CA -0.742 61.501 62.300 -0.094 0.000 0.888 218 V CB 2.061 33.814 31.823 -0.117 0.000 0.995 218 V HN 0.768 nan 8.190 nan 0.000 0.429 219 D N 3.409 123.755 120.400 -0.090 0.000 2.471 219 D HA 0.407 5.047 4.640 0.000 0.000 0.245 219 D C -0.609 175.645 176.300 -0.077 0.000 1.116 219 D CA -0.527 53.419 54.000 -0.091 0.000 0.853 219 D CB 2.078 42.840 40.800 -0.062 0.000 1.123 219 D HN 0.287 nan 8.370 nan 0.000 0.540 220 K N 2.316 122.660 120.400 -0.094 0.000 2.527 220 K HA 0.247 4.567 4.320 0.000 0.000 0.240 220 K C -0.747 175.841 176.600 -0.019 0.000 0.989 220 K CA -0.708 55.545 56.287 -0.057 0.000 0.985 220 K CB 0.553 33.013 32.500 -0.068 0.000 1.221 220 K HN -0.025 nan 8.250 nan 0.000 0.458 221 K N 3.508 123.914 120.400 0.009 0.000 2.436 221 K HA 0.103 4.423 4.320 0.000 0.000 0.275 221 K C 0.704 177.345 176.600 0.069 0.000 0.999 221 K CA 0.041 56.354 56.287 0.044 0.000 0.980 221 K CB 0.551 33.074 32.500 0.038 0.000 0.919 221 K HN 0.381 nan 8.250 nan 0.000 0.484 222 I N 0.598 121.232 120.570 0.106 0.000 3.812 222 I HA -0.011 4.159 4.170 0.000 0.000 0.292 222 I C -0.187 175.986 176.117 0.093 0.000 1.206 222 I CA 0.058 61.430 61.300 0.120 0.000 1.370 222 I CB -0.234 37.880 38.000 0.189 0.000 1.328 222 I HN 0.278 nan 8.210 nan 0.000 0.453 223 V N 4.405 124.371 119.914 0.087 0.000 4.451 223 V HA -0.149 3.971 4.120 0.000 0.000 0.475 223 V C -2.069 174.057 176.094 0.054 0.000 0.684 223 V CA -0.387 61.951 62.300 0.063 0.000 1.843 223 V CB -1.453 30.401 31.823 0.052 0.000 2.191 223 V HN 0.283 nan 8.190 nan 0.000 0.499 224 P HA -0.018 nan 4.420 nan 0.000 0.219 224 P C 0.437 177.755 177.300 0.030 0.000 1.501 224 P CA 0.455 63.577 63.100 0.036 0.000 1.124 224 P CB -0.100 31.613 31.700 0.022 0.000 1.848 225 R N 1.509 122.029 120.500 0.034 0.000 2.517 225 R HA 0.223 4.563 4.340 0.000 0.000 0.250 225 R C -0.540 175.774 176.300 0.024 0.000 1.213 225 R CA -0.146 55.971 56.100 0.028 0.000 1.146 225 R CB 0.061 30.378 30.300 0.030 0.000 1.279 225 R HN 0.077 nan 8.270 nan 0.000 0.597 226 D N 0.722 121.134 120.400 0.021 0.000 2.517 226 D HA 0.143 4.783 4.640 0.000 0.000 0.220 226 D C 0.399 176.711 176.300 0.018 0.000 1.158 226 D CA -0.213 53.797 54.000 0.017 0.000 0.992 226 D CB -0.619 40.190 40.800 0.014 0.000 1.058 226 D HN 0.576 nan 8.370 nan 0.000 0.516 227 C N 0.000 119.312 119.300 0.020 0.000 2.653 227 C HA 0.000 4.460 4.460 0.000 0.000 0.325 227 C CA 0.000 59.031 59.018 0.022 0.000 1.963 227 C CB 0.000 27.750 27.740 0.016 0.000 2.134 227 C HN 0.000 nan 8.230 nan 0.000 0.568